CID 123676994

Refchem:495342

Structural Information

Molecular Formula
C6H9NOS
SMILES
CC1(COC1)CN=C=S
InChI
InChI=1S/C6H9NOS/c1-6(2-7-5-9)3-8-4-6/h2-4H2,1H3
InChIKey
UDIGTFVPSQLNIW-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)-3-methyloxetane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

143.04048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.047756 122.0
[M+Na]+ 166.029698 127.7
[M-H]- 142.033204 127.5
[M+NH4]+ 161.074303 138.3
[M+K]+ 182.003638 130.9
[M+H-H2O]+ 126.037740 112.0
[M+HCOO]- 188.038681 140.8
[M+CH3COO]- 202.054331 179.0
[M+Na-2H]- 164.015146 128.4
[M]+ 143.03993142 132.7
[M]- 143.04102858 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe